General Characteristics
| NatID | 1609 |
| Common Name | NatID_1609 |
| Molecular Formula | C29H46O |
| Chemical Class | Steroids and steroid derivatives > Stigmastanes and derivatives |
| Molecular Weight | 410.355 g/mol |
| Other names | 29374-98-9 |
Representations
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 |
| Inchi Key | KEAZWUZFBSXOMV-XJZKHKOHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.01 |
| TPSA | 17.07 |
| HBD | 0 |
| HBA | 1 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10301 | Senecio viravira | No | Low | Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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